2-fluoro-5-(thian-3-ylamino)benzonitrile

C12H13FN2S — CID 62872546

IUPAC2-fluoro-5-(thian-3-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCSC2)ccc1F
InChIInChI=1S/C12H13FN2S/c13-12-4-3-10(6-9(12)7-14)15-11-2-1-5-16-8-11/h3-4,6,11,15H,1-2,5,8H2
InChIKeyOHRKRSHLTVGHHG-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.00
Rot. Bonds2

About 2-fluoro-5-(thian-3-ylamino)benzonitrile

2-fluoro-5-(thian-3-ylamino)benzonitrile (PubChem CID 62872546) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-fluoro-5-(thian-3-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(thian-3-ylamino)benzonitrile
PubChem CID62872546
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name2-fluoro-5-(thian-3-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCSC2)ccc1F
InChIInChI=1S/C12H13FN2S/c13-12-4-3-10(6-9(12)7-14)15-11-2-1-5-16-8-11/h3-4,6,11,15H,1-2,5,8H2
InChIKeyOHRKRSHLTVGHHG-UHFFFAOYSA-N
XLogP3.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(thian-3-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(thian-3-ylamino)benzonitrile (CID 62872546) is 2-fluoro-5-(thian-3-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(thian-3-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(thian-3-ylamino)benzonitrile is N#Cc1cc(NC2CCCSC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(thian-3-ylamino)benzonitrile?
The InChIKey is OHRKRSHLTVGHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c13-12-4-3-10(6-9(12)7-14)15-11-2-1-5-16-8-11/h3-4,6,11,15H,1-2,5,8H2.
What are the key properties of 2-fluoro-5-(thian-3-ylamino)benzonitrile?
2-fluoro-5-(thian-3-ylamino)benzonitrile has a molecular weight of 236.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(thian-3-ylamino)benzonitrile is sourced from PubChem (CID 62872546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).